LAMMPS (30 Apr 2019)
OMP_NUM_THREADS environment is not set. Defaulting to 1 thread. (src/comm.cpp:88)
  using 1 OpenMP thread(s) per MPI task
# AIREBO polyethelene benchmark

units		    metal
atom_style	    atomic

read_data	    data.airebo
  orthogonal box = (-2.1 -2.1 0) to (2.1 2.1 25.579)
  1 by 1 by 4 MPI processor grid
  reading atoms ...
  60 atoms
  read_data CPU = 0.000363827 secs

replicate	    17 16 2
  orthogonal box = (-2.1 -2.1 0) to (69.3 65.1 51.158)
  2 by 2 by 1 MPI processor grid
  32640 atoms
  replicate CPU = 0.00244427 secs

neighbor	    0.5 bin
neigh_modify	    delay 5 every 1

pair_style	    airebo 3.0 0 0
pair_coeff	    * * CH.airebo C H
Reading potential file CH.airebo with DATE: 2011-10-25

velocity	    all create 300.0 761341

fix		    1 all nve
timestep	    0.0005

thermo		    10
run		    100
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 6.5
  ghost atom cutoff = 6.5
  binsize = 3.25, bins = 22 21 16
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair airebo, perpetual
      attributes: full, newton on, ghost
      pair build: full/bin/ghost
      stencil: full/ghost/bin/3d
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 11.75 | 11.94 | 12.13 Mbytes
Step Temp E_pair E_mol TotEng Press 
       0          300   -138442.83            0   -137177.16    2463.0755 
      10    179.38448   -137931.29            0   -137174.48     15656.69 
      20    206.89283   -138047.06            0   -137174.19   -24047.407 
      30    150.81289   -137807.48            0   -137171.21   -16524.191 
      40    173.24289   -137902.32            0   -137171.42   -5721.7187 
      50    151.80722   -137812.37            0   -137171.91    3489.8954 
      60    199.06038    -138013.7            0   -137173.88    17887.025 
      70    217.84848   -138093.82            0   -137174.73    -12266.16 
      80    202.34667   -138029.28            0   -137175.59   -7623.6634 
      90    194.92367   -137997.12            0   -137174.75   -32277.173 
     100     185.2078   -137954.64            0   -137173.26   -6888.5104 
Loop time of 6.71962 on 4 procs for 100 steps with 32640 atoms

Performance: 0.643 ns/day, 37.331 hours/ns, 14.882 timesteps/s
96.6% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 4.4598     | 4.6375     | 4.7708     |   5.5 | 69.01
Neigh   | 1.5903     | 1.6452     | 1.7207     |   3.8 | 24.48
Comm    | 0.16708    | 0.37041    | 0.56709    |  25.1 |  5.51
Output  | 0.001061   | 0.0059808  | 0.0090635  |   4.3 |  0.09
Modify  | 0.030086   | 0.03154    | 0.032522   |   0.5 |  0.47
Other   |            | 0.02897    |            |       |  0.43

Nlocal:    8160 ave 8163 max 8157 min
Histogram: 1 1 0 0 0 0 0 0 1 1
Nghost:    11605.8 ave 11615 max 11593 min
Histogram: 1 0 0 0 0 0 2 0 0 1
Neighs:    0 ave 0 max 0 min
Histogram: 4 0 0 0 0 0 0 0 0 0
FullNghs:  1.22553e+06 ave 1.22734e+06 max 1.22455e+06 min
Histogram: 2 0 0 1 0 0 0 0 0 1

Total # of neighbors = 4902134
Ave neighs/atom = 150.188
Neighbor list builds = 9
Dangerous builds = 0
Total wall time: 0:00:07
